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Information card for entry 4316329
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Coordinates | 4316329.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4c |
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Chemical name | (μ~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate |
Formula | C44 H60 B2 Mo2 N14 O5 |
Calculated formula | C44 H60 B2 Mo2 N14 O5 |
SMILES | [Mo]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(N=O)(O)O[Mo]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(N=O)O.c1(ccccc1)C.c1(ccccc1)C |
Title of publication | Torsionally Controlled Electronic Coupling in Mixed-Valence Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study |
Authors of publication | Piotr P. Romańczyk; Klemens Noga; Andrzej J. Włodarczyk; Wojciech Nitek; Ewa Broclawik |
Journal of publication | Inorganic Chemistry |
Year of publication | 2010 |
Journal volume | 49 |
Pages of publication | 7676 - 7684 |
a | 12.282 ± 0.005 Å |
b | 14.201 ± 0.005 Å |
c | 15.448 ± 0.005 Å |
α | 74.436 ± 0.005° |
β | 79.06 ± 0.005° |
γ | 81.929 ± 0.005° |
Cell volume | 2537 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1392 |
Residual factor for significantly intense reflections | 0.0792 |
Weighted residual factors for significantly intense reflections | 0.1466 |
Weighted residual factors for all reflections included in the refinement | 0.1725 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4316329.html
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